1-[1-(1-benzofuran-2-yl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]-2-methylguanidine;hydroiodide

C19H28IN3O2 — CID 119133298

IUPAC1-[1-(1-benzofuran-2-yl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1(O)CCCCC1)NC(C)c1cc2ccccc2o1.I
InChIInChI=1S/C19H27N3O2.HI/c1-14(17-12-15-8-4-5-9-16(15)24-17)22-18(20-2)21-13-19(23)10-6-3-7-11-19;/h4-5,8-9,12,14,23H,3,6-7,10-11,13H2,1-2H3,(H2,20,21,22);1H
InChIKeyDLNFNBIZOFPBKC-UHFFFAOYSA-N
MW457.36 g/mol
LogP3.97
Rot. Bonds4

About 1-[1-(1-benzofuran-2-yl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]-2-methylguanidine;hydroiodide

1-[1-(1-benzofuran-2-yl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 119133298) has the molecular formula C19H28IN3O2 and a molecular weight of 457.36 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(1-benzofuran-2-yl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID119133298
Molecular FormulaC19H28IN3O2
Molecular Weight457.36 g/mol
Exact Mass457.12
IUPAC Name1-[1-(1-benzofuran-2-yl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC1(O)CCCCC1)NC(C)c1cc2ccccc2o1.I
InChIInChI=1S/C19H27N3O2.HI/c1-14(17-12-15-8-4-5-9-16(15)24-17)22-18(20-2)21-13-19(23)10-6-3-7-11-19;/h4-5,8-9,12,14,23H,3,6-7,10-11,13H2,1-2H3,(H2,20,21,22);1H
InChIKeyDLNFNBIZOFPBKC-UHFFFAOYSA-N
XLogP3.97
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[1-(1-benzofuran-2-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103936
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111378118
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide
CID 119133303
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111378196
1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine
CID 119133279
1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide
CID 119133304
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111378124
4-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111378096
1-[1-(1-benzofuran-2-yl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111518321
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 75532587
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501433
2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]acetamide
CID 8680030

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]-2-methylguanidine;hydroiodide (CID 119133298) is 1-[1-(1-benzofuran-2-yl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(1-benzofuran-2-yl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC1(O)CCCCC1)NC(C)c1cc2ccccc2o1.I.
What is the InChIKey of 1-[1-(1-benzofuran-2-yl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is DLNFNBIZOFPBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2.HI/c1-14(17-12-15-8-4-5-9-16(15)24-17)22-18(20-2)21-13-19(23)10-6-3-7-11-19;/h4-5,8-9,12,14,23H,3,6-7,10-11,13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[1-(1-benzofuran-2-yl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]-2-methylguanidine;hydroiodide?
1-[1-(1-benzofuran-2-yl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 457.36 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzofuran-2-yl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119133298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).